6-[hydroxy-[3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]phosphoryl]oxyhexanoic acid

C37H42N2O6P+ — CID 87533770

IUPAC6-[hydroxy-[3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]phosphoryl]oxyhexanoic acid
SMILESO=C(O)CCCCCOP(=O)(O)c1cccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)c1
InChIInChI=1S/C37H41N2O6P/c40-32(41)15-2-1-3-20-44-46(42,43)27-12-4-9-24(21-27)33-30-22-25-10-5-16-38-18-7-13-28(34(25)38)36(30)45-37-29-14-8-19-39-17-6-11-26(35(29)39)23-31(33)37/h4,9,12,21-23H,1-3,5-8,10-11,13-20H2,(H-,40,41,42,43)/p+1
InChIKeyPDUCQGLWVXXIRS-UHFFFAOYSA-O
MW641.73 g/mol
LogP4.59
Rot. Bonds9

About 6-[hydroxy-[3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]phosphoryl]oxyhexanoic acid

6-[hydroxy-[3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]phosphoryl]oxyhexanoic acid (PubChem CID 87533770) has the molecular formula C37H42N2O6P+ and a molecular weight of 641.73 g/mol. Its IUPAC name is 6-[hydroxy-[3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]phosphoryl]oxyhexanoic acid.

Molecular Properties

Compound Name6-[hydroxy-[3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]phosphoryl]oxyhexanoic acid
PubChem CID87533770
Molecular FormulaC37H42N2O6P+
Molecular Weight641.73 g/mol
Exact Mass641.28
IUPAC Name6-[hydroxy-[3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]phosphoryl]oxyhexanoic acid
SMILESO=C(O)CCCCCOP(=O)(O)c1cccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)c1
InChIInChI=1S/C37H41N2O6P/c40-32(41)15-2-1-3-20-44-46(42,43)27-12-4-9-24(21-27)33-30-22-25-10-5-16-38-18-7-13-28(34(25)38)36(30)45-37-29-14-8-19-39-17-6-11-26(35(29)39)23-31(33)37/h4,9,12,21-23H,1-3,5-8,10-11,13-20H2,(H-,40,41,42,43)/p+1
InChIKeyPDUCQGLWVXXIRS-UHFFFAOYSA-O
XLogP4.59
TPSA99.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.73
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-[hydroxy-[3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]phosphoryl]oxyhexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[hydroxy-[3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]phosphoryl]oxyhexanoic acid?
The IUPAC name of 6-[hydroxy-[3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]phosphoryl]oxyhexanoic acid (CID 87533770) is 6-[hydroxy-[3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]phosphoryl]oxyhexanoic acid.
What is the SMILES notation for 6-[hydroxy-[3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]phosphoryl]oxyhexanoic acid?
The canonical SMILES for 6-[hydroxy-[3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]phosphoryl]oxyhexanoic acid is O=C(O)CCCCCOP(=O)(O)c1cccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)c1.
What is the InChIKey of 6-[hydroxy-[3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]phosphoryl]oxyhexanoic acid?
The InChIKey is PDUCQGLWVXXIRS-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H41N2O6P/c40-32(41)15-2-1-3-20-44-46(42,43)27-12-4-9-24(21-27)33-30-22-25-10-5-16-38-18-7-13-28(34(25)38)36(30)45-37-29-14-8-19-39-17-6-11-26(35(29)39)23-31(33)37/h4,9,12,21-23H,1-3,5-8,10-11,13-20H2,(H-,40,41,42,43)/p+1.
What are the key properties of 6-[hydroxy-[3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]phosphoryl]oxyhexanoic acid?
6-[hydroxy-[3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]phosphoryl]oxyhexanoic acid has a molecular weight of 641.73 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hydroxy-[3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]phosphoryl]oxyhexanoic acid is sourced from PubChem (CID 87533770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).